tert-butyl N-[(E,2S)-4-diethoxyphosphoryl-4-fluoro-1-hydroxybut-3-en-2-yl]carbamate

C13H25FNO6P — CID 58906699

IUPACtert-butyl N-[(E,2S)-4-diethoxyphosphoryl-4-fluoro-1-hydroxybut-3-en-2-yl]carbamate
SMILESCCOP(=O)(OCC)/C(F)=C/[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25FNO6P/c1-6-19-22(18,20-7-2)11(14)8-10(9-16)15-12(17)21-13(3,4)5/h8,10,16H,6-7,9H2,1-5H3,(H,15,17)/b11-8+/t10-/m0/s1
InChIKeyPKOWJQWVGZUVKE-NGPGYTDTSA-N
MW341.32 g/mol
LogP2.95
Rot. Bonds8

About tert-butyl N-[(E,2S)-4-diethoxyphosphoryl-4-fluoro-1-hydroxybut-3-en-2-yl]carbamate

tert-butyl N-[(E,2S)-4-diethoxyphosphoryl-4-fluoro-1-hydroxybut-3-en-2-yl]carbamate (PubChem CID 58906699) has the molecular formula C13H25FNO6P and a molecular weight of 341.32 g/mol. Its IUPAC name is tert-butyl N-[(E,2S)-4-diethoxyphosphoryl-4-fluoro-1-hydroxybut-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S)-4-diethoxyphosphoryl-4-fluoro-1-hydroxybut-3-en-2-yl]carbamate
PubChem CID58906699
Molecular FormulaC13H25FNO6P
Molecular Weight341.32 g/mol
Exact Mass341.14
IUPAC Nametert-butyl N-[(E,2S)-4-diethoxyphosphoryl-4-fluoro-1-hydroxybut-3-en-2-yl]carbamate
SMILESCCOP(=O)(OCC)/C(F)=C/[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25FNO6P/c1-6-19-22(18,20-7-2)11(14)8-10(9-16)15-12(17)21-13(3,4)5/h8,10,16H,6-7,9H2,1-5H3,(H,15,17)/b11-8+/t10-/m0/s1
InChIKeyPKOWJQWVGZUVKE-NGPGYTDTSA-N
XLogP2.95
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(E,2R)-4-diethoxyphosphoryl-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid
CID 58906679
tert-butyl N-[(E,2R)-4-diethoxyphosphoryl-4-fluoro-1-oxobut-3-en-2-yl]carbamate
CID 89127115
tert-butyl N-[(2R)-4-diethoxyphosphoryl-4-fluoro-1-(4-hydroxyphenyl)but-3-en-2-yl]carbamate
CID 91063952
tert-butyl N-[(E)-4-fluoro-1-hydroxybut-3-en-2-yl]carbamate
CID 130003566
CID 58879226
CID 58879226
tert-butyl N-[(E,3S)-hex-4-en-3-yl]carbamate
CID 102602622
tert-butyl N-[(Z,3R)-hex-4-en-3-yl]carbamate
CID 45091925
tert-butyl N-[(2S)-1-hydroxy-3-(2-oxopyrrolidin-3-ylidene)propan-2-yl]carbamate
CID 91300404
tert-butyl N-[(2S,3E)-1-hydroxy-3-(2-oxopyrrolidin-3-ylidene)propan-2-yl]carbamate
CID 10945048
tert-butyl N-(1-hydroxybutan-2-yl)carbamate
CID 15339785
tert-butyl N-[(2S)-1-oxopentan-2-yl]carbamate
CID 10262225
(2S)-4-diethoxyphosphoryl-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 11152504

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S)-4-diethoxyphosphoryl-4-fluoro-1-hydroxybut-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S)-4-diethoxyphosphoryl-4-fluoro-1-hydroxybut-3-en-2-yl]carbamate (CID 58906699) is tert-butyl N-[(E,2S)-4-diethoxyphosphoryl-4-fluoro-1-hydroxybut-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S)-4-diethoxyphosphoryl-4-fluoro-1-hydroxybut-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S)-4-diethoxyphosphoryl-4-fluoro-1-hydroxybut-3-en-2-yl]carbamate is CCOP(=O)(OCC)/C(F)=C/[C@@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,2S)-4-diethoxyphosphoryl-4-fluoro-1-hydroxybut-3-en-2-yl]carbamate?
The InChIKey is PKOWJQWVGZUVKE-NGPGYTDTSA-N. The full InChI is InChI=1S/C13H25FNO6P/c1-6-19-22(18,20-7-2)11(14)8-10(9-16)15-12(17)21-13(3,4)5/h8,10,16H,6-7,9H2,1-5H3,(H,15,17)/b11-8+/t10-/m0/s1.
What are the key properties of tert-butyl N-[(E,2S)-4-diethoxyphosphoryl-4-fluoro-1-hydroxybut-3-en-2-yl]carbamate?
tert-butyl N-[(E,2S)-4-diethoxyphosphoryl-4-fluoro-1-hydroxybut-3-en-2-yl]carbamate has a molecular weight of 341.32 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S)-4-diethoxyphosphoryl-4-fluoro-1-hydroxybut-3-en-2-yl]carbamate is sourced from PubChem (CID 58906699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).